1-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 440803
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n12c(nc(c1)CCC(=O)N1CC(N(CC1)C)CCO)cccc2
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H24N4O2/c1-19-9-10-21(13-15(19)7-11-22)17(23)6-5-14-12-20-8-3-2-4-16(20)18-14/h2-4,8,12,15,22H,5-7,9-11,13H2,1H3
• InChIKey: SEZQYNVZVORFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: 2-[4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.798164
• LogD (pH = 7.4): -0.6027941
• Log P: -0.36706376
• 摩尔折射率: 89.9148 cm^3
• 极化性: 34.329075 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.9
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5